CID 57393847

Chembl1917119

Structural Information

Molecular Formula
C17H11N3O2S2
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NN=C(O2)C3=CC=C(C=C3)N=C=S
InChI
InChI=1S/C17H11N3O2S2/c21-15(12-4-2-1-3-5-12)10-24-17-20-19-16(22-17)13-6-8-14(9-7-13)18-11-23/h1-9H,10H2
InChIKey
CWGLGJRSHCHTQL-UHFFFAOYSA-N
Compound name
2-[[5-(4-isothiocyanatophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.02927 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.03655 180.2
[M+Na]+ 376.01849 190.2
[M-H]- 352.02199 189.8
[M+NH4]+ 371.06309 192.1
[M+K]+ 391.99243 184.1
[M+H-H2O]+ 336.02653 171.8
[M+HCOO]- 398.02747 194.8
[M+CH3COO]- 412.04312 191.2
[M+Na-2H]- 374.00394 180.8
[M]+ 353.02872 185.1
[M]- 353.02982 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.